REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vnv_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADSQTSSNRA GEFSIPPNTD FRAIFFANAA EQQHIKLFIG DSQEPAAYHK DATA SEQUENCE LTTRDGPREA TLNSGNGKIR FEVSVNGKPS ATDARLAPIN GKKSDGSPFT DATA SEQUENCE VNFGIVVSED GHDSDYNDGI VVLQWPIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.096 52.037 0.098 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 D N 2.262 122.700 120.400 0.064 0.000 4.002 2 D HA -0.447 4.191 4.640 -0.004 0.000 0.429 2 D C 1.669 178.002 176.300 0.056 0.000 0.498 2 D CA 2.918 56.949 54.000 0.052 0.000 1.251 2 D CB -1.507 39.312 40.800 0.030 0.000 0.472 2 D HN 1.573 nan 8.370 nan 0.000 0.263 3 S N 0.182 115.910 115.700 0.047 0.000 2.419 3 S HA -0.169 4.299 4.470 -0.004 0.000 0.233 3 S C 1.836 176.468 174.600 0.053 0.000 1.016 3 S CA 1.510 59.736 58.200 0.042 0.000 0.974 3 S CB -0.087 63.133 63.200 0.032 0.000 0.786 3 S HN 0.458 nan 8.310 nan 0.000 0.492 4 Q N 1.548 121.389 119.800 0.069 0.000 2.425 4 Q HA 0.155 4.493 4.340 -0.004 0.000 0.204 4 Q C 0.598 176.659 176.000 0.103 0.000 0.933 4 Q CA 0.805 56.655 55.803 0.079 0.000 0.939 4 Q CB 0.175 28.968 28.738 0.090 0.000 1.044 4 Q HN 0.856 nan 8.270 nan 0.000 0.513 5 T N -1.497 113.133 114.554 0.127 0.000 2.900 5 T HA 0.677 5.025 4.350 -0.004 0.000 0.295 5 T C -0.297 174.487 174.700 0.140 0.000 1.044 5 T CA -0.732 61.472 62.100 0.173 0.000 0.995 5 T CB 2.346 71.389 68.868 0.293 0.000 1.072 5 T HN 0.068 nan 8.240 nan 0.000 0.473 6 S N 0.571 116.358 115.700 0.145 0.000 2.570 6 S HA 0.885 5.353 4.470 -0.004 0.000 0.270 6 S C -0.764 173.877 174.600 0.068 0.000 1.149 6 S CA -0.535 57.718 58.200 0.089 0.000 0.837 6 S CB 1.548 64.771 63.200 0.039 0.000 1.124 6 S HN 1.786 nan 8.310 nan 0.000 0.465 7 S N 0.479 116.151 115.700 -0.046 0.000 2.607 7 S HA 0.864 5.332 4.470 -0.004 0.000 0.273 7 S C -1.253 173.211 174.600 -0.228 0.000 1.148 7 S CA -0.824 57.195 58.200 -0.302 0.000 0.833 7 S CB 1.266 64.182 63.200 -0.473 0.000 1.130 7 S HN 1.326 nan 8.310 nan 0.000 0.470 8 N N -0.254 118.268 118.700 -0.297 0.000 2.697 8 N HA 0.467 5.204 4.740 -0.004 0.000 0.272 8 N C 0.002 175.412 175.510 -0.166 0.000 1.381 8 N CA -1.234 51.714 53.050 -0.169 0.000 0.797 8 N CB 0.577 39.000 38.487 -0.107 0.000 1.523 8 N HN 0.577 nan 8.380 nan 0.000 0.518 9 R N -0.705 119.741 120.500 -0.090 0.000 2.280 9 R HA 0.095 4.433 4.340 -0.004 0.000 0.207 9 R C 1.139 177.423 176.300 -0.027 0.000 1.043 9 R CA 1.014 57.081 56.100 -0.055 0.000 1.006 9 R CB -0.424 29.857 30.300 -0.032 0.000 0.885 9 R HN 0.706 nan 8.270 nan 0.000 0.467 10 A N 0.614 123.416 122.820 -0.030 0.000 2.209 10 A HA 0.096 4.413 4.320 -0.004 0.000 0.212 10 A C 1.534 179.143 177.584 0.043 0.000 1.158 10 A CA 0.987 53.031 52.037 0.011 0.000 0.742 10 A CB -0.258 18.747 19.000 0.010 0.000 0.790 10 A HN 0.446 nan 8.150 nan 0.000 0.472 11 G N -0.767 108.016 108.800 -0.029 0.000 2.136 11 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.242 11 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.242 11 G C -0.223 174.758 174.900 0.134 0.000 0.989 11 G CA 0.267 45.398 45.100 0.052 0.000 0.682 11 G HN 0.646 nan 8.290 nan 0.000 0.522 12 E N -0.433 119.727 120.200 -0.066 0.000 2.259 12 E HA 0.570 4.918 4.350 -0.004 0.000 0.281 12 E C -0.348 176.108 176.600 -0.241 0.000 1.037 12 E CA -0.270 56.119 56.400 -0.018 0.000 0.854 12 E CB 0.611 30.298 29.700 -0.022 0.000 1.051 12 E HN 0.278 nan 8.360 nan 0.000 0.409 13 F N 0.710 120.694 119.950 0.057 0.000 2.522 13 F HA 0.350 4.875 4.527 -0.004 0.000 0.324 13 F C 0.313 176.085 175.800 -0.047 0.000 1.077 13 F CA -0.832 57.176 58.000 0.014 0.000 0.944 13 F CB 2.020 41.014 39.000 -0.009 0.000 1.175 13 F HN 0.199 nan 8.300 nan 0.000 0.468 14 S N 3.624 119.405 115.700 0.135 0.000 2.530 14 S HA 0.730 5.198 4.470 -0.004 0.000 0.322 14 S C -0.613 174.004 174.600 0.027 0.000 1.085 14 S CA -0.606 57.621 58.200 0.045 0.000 1.096 14 S CB 0.776 63.994 63.200 0.030 0.000 0.988 14 S HN 0.547 nan 8.310 nan 0.000 0.466 15 I N 0.051 120.567 120.570 -0.090 0.000 3.145 15 I HA 0.749 4.917 4.170 -0.004 0.000 0.313 15 I C -3.075 172.963 176.117 -0.131 0.000 1.122 15 I CA -3.369 57.840 61.300 -0.152 0.000 0.987 15 I CB 1.665 39.339 38.000 -0.543 0.000 1.236 15 I HN 0.235 nan 8.210 nan 0.000 0.453 16 P HA 0.231 nan 4.420 nan 0.000 0.266 16 P C -2.540 174.716 177.300 -0.074 0.000 1.195 16 P CA -0.586 62.488 63.100 -0.044 0.000 0.768 16 P CB -0.342 31.363 31.700 0.009 0.000 0.838 17 P HA -0.040 nan 4.420 nan 0.000 0.267 17 P C 0.208 177.496 177.300 -0.020 0.000 1.200 17 P CA 0.694 63.776 63.100 -0.030 0.000 0.772 17 P CB 0.042 31.735 31.700 -0.012 0.000 0.855 18 N N -0.638 118.056 118.700 -0.010 0.000 2.747 18 N HA -0.145 4.593 4.740 -0.004 0.000 0.249 18 N C -1.123 174.392 175.510 0.010 0.000 1.107 18 N CA 0.965 54.018 53.050 0.005 0.000 0.707 18 N CB -1.765 36.726 38.487 0.007 0.000 1.054 18 N HN 0.293 nan 8.380 nan 0.000 0.555 19 T N 1.181 115.734 114.554 -0.002 0.000 2.743 19 T HA 0.197 4.545 4.350 -0.004 0.000 0.292 19 T C -0.487 174.270 174.700 0.096 0.000 0.972 19 T CA -0.562 61.540 62.100 0.003 0.000 0.967 19 T CB 0.783 69.560 68.868 -0.151 0.000 0.926 19 T HN 0.052 nan 8.240 nan 0.000 0.459 20 D N 3.545 123.995 120.400 0.084 0.000 2.390 20 D HA 0.380 5.018 4.640 -0.004 0.000 0.249 20 D C -0.080 176.322 176.300 0.171 0.000 1.144 20 D CA 0.260 54.296 54.000 0.059 0.000 0.880 20 D CB 0.423 41.233 40.800 0.015 0.000 1.182 20 D HN 0.516 nan 8.370 nan 0.000 0.451 21 F N -0.671 119.271 119.950 -0.013 0.000 2.645 21 F HA 0.594 5.120 4.527 -0.002 0.000 0.310 21 F C -0.628 175.203 175.800 0.051 0.000 1.102 21 F CA -1.365 56.659 58.000 0.039 0.000 0.952 21 F CB 1.188 40.163 39.000 -0.042 0.000 1.326 21 F HN -0.142 nan 8.300 nan 0.000 0.456 22 R N 1.706 122.341 120.500 0.226 0.000 2.486 22 R HA 0.809 5.147 4.340 -0.004 0.000 0.286 22 R C -1.033 175.440 176.300 0.289 0.000 0.999 22 R CA -0.946 55.235 56.100 0.134 0.000 0.993 22 R CB 1.547 31.922 30.300 0.124 0.000 1.084 22 R HN 0.968 nan 8.270 nan 0.000 0.487 23 A N 3.649 126.593 122.820 0.207 0.000 2.335 23 A HA 0.547 4.865 4.320 -0.004 0.000 0.304 23 A C -0.569 177.075 177.584 0.100 0.000 1.118 23 A CA -0.739 51.397 52.037 0.164 0.000 0.757 23 A CB 0.906 20.023 19.000 0.196 0.000 1.188 23 A HN 0.501 nan 8.150 nan 0.000 0.460 24 I N 2.646 123.233 120.570 0.028 0.000 2.339 24 I HA 0.387 4.555 4.170 -0.004 0.000 0.290 24 I C -1.035 175.128 176.117 0.077 0.000 0.994 24 I CA -0.250 61.138 61.300 0.146 0.000 1.191 24 I CB 0.708 38.819 38.000 0.186 0.000 1.343 24 I HN 0.534 nan 8.210 nan 0.000 0.458 25 F N 7.386 127.450 119.950 0.190 0.000 2.458 25 F HA 0.618 5.144 4.527 -0.003 0.000 0.336 25 F C 0.103 176.062 175.800 0.264 0.000 1.114 25 F CA -0.720 57.376 58.000 0.160 0.000 0.987 25 F CB 1.480 40.525 39.000 0.076 0.000 1.130 25 F HN 0.378 nan 8.300 nan 0.000 0.458 26 F N 0.674 120.724 119.950 0.167 0.000 2.711 26 F HA 0.940 5.464 4.527 -0.004 0.000 0.313 26 F C -1.440 174.413 175.800 0.089 0.000 1.141 26 F CA -1.516 56.545 58.000 0.102 0.000 0.941 26 F CB 1.183 40.219 39.000 0.059 0.000 1.349 26 F HN 0.547 nan 8.300 nan 0.000 0.464 27 A N 1.299 124.229 122.820 0.183 0.000 2.401 27 A HA 0.715 5.033 4.320 -0.004 0.000 0.310 27 A C -1.499 176.149 177.584 0.107 0.000 1.075 27 A CA -0.921 51.152 52.037 0.060 0.000 0.746 27 A CB 1.359 20.401 19.000 0.071 0.000 1.277 27 A HN 0.770 nan 8.150 nan 0.000 0.425 28 N N 0.800 119.526 118.700 0.044 0.000 2.841 28 N HA 0.549 5.287 4.740 -0.004 0.000 0.257 28 N C -0.968 174.549 175.510 0.012 0.000 1.396 28 N CA 0.232 53.315 53.050 0.055 0.000 0.823 28 N CB 1.466 39.990 38.487 0.062 0.000 1.162 28 N HN 0.955 nan 8.380 nan 0.000 0.503 29 A N -0.437 122.387 122.820 0.005 0.000 2.605 29 A HA 0.710 5.028 4.320 -0.004 0.000 0.294 29 A C 0.077 177.641 177.584 -0.033 0.000 1.062 29 A CA -0.358 51.659 52.037 -0.034 0.000 0.682 29 A CB 0.655 19.627 19.000 -0.047 0.000 1.278 29 A HN 0.276 nan 8.150 nan 0.000 0.410 30 A N 0.274 123.052 122.820 -0.070 0.000 1.935 30 A HA 0.335 4.653 4.320 -0.004 0.000 0.214 30 A C 0.697 178.243 177.584 -0.063 0.000 1.178 30 A CA 0.886 52.888 52.037 -0.058 0.000 0.640 30 A CB -0.202 18.760 19.000 -0.065 0.000 0.825 30 A HN 0.705 nan 8.150 nan 0.000 0.447 31 E N 0.713 120.843 120.200 -0.117 0.000 2.343 31 E HA 0.173 4.521 4.350 -0.004 0.000 0.269 31 E C -0.355 176.234 176.600 -0.019 0.000 1.047 31 E CA -0.338 56.010 56.400 -0.087 0.000 0.874 31 E CB 0.441 30.043 29.700 -0.164 0.000 1.033 31 E HN 0.472 nan 8.360 nan 0.000 0.409 32 Q N 2.005 121.822 119.800 0.029 0.000 2.271 32 Q HA -0.035 4.303 4.340 -0.004 0.000 0.273 32 Q C -0.621 175.480 176.000 0.169 0.000 1.051 32 Q CA -0.055 55.816 55.803 0.113 0.000 0.901 32 Q CB 0.448 29.294 28.738 0.180 0.000 1.174 32 Q HN 0.161 nan 8.270 nan 0.000 0.385 33 Q N 3.594 123.506 119.800 0.187 0.000 2.322 33 Q HA 0.165 4.503 4.340 -0.004 0.000 0.256 33 Q C -0.883 175.335 176.000 0.363 0.000 0.960 33 Q CA 0.017 55.941 55.803 0.203 0.000 0.934 33 Q CB 0.913 29.729 28.738 0.130 0.000 1.200 33 Q HN 0.628 nan 8.270 nan 0.000 0.435 34 H N 3.397 122.572 119.070 0.175 0.000 2.761 34 H HA 0.369 4.922 4.556 -0.004 0.000 0.284 34 H C -0.190 175.323 175.328 0.308 0.000 1.105 34 H CA -0.329 55.903 56.048 0.307 0.000 1.352 34 H CB 0.605 30.549 29.762 0.303 0.000 1.423 34 H HN 0.408 nan 8.280 nan 0.000 0.464 35 I N 4.559 125.403 120.570 0.456 0.000 2.355 35 I HA 0.229 4.397 4.170 -0.004 0.000 0.288 35 I C -0.314 176.085 176.117 0.470 0.000 0.999 35 I CA -0.492 61.086 61.300 0.464 0.000 1.163 35 I CB 1.239 39.573 38.000 0.556 0.000 1.316 35 I HN 0.340 nan 8.210 nan 0.000 0.454 36 K N 6.800 127.401 120.400 0.335 0.000 2.270 36 K HA 0.662 4.980 4.320 -0.004 0.000 0.255 36 K C -1.200 175.428 176.600 0.046 0.000 0.936 36 K CA -0.731 55.575 56.287 0.031 0.000 0.809 36 K CB 3.023 35.369 32.500 -0.257 0.000 1.131 36 K HN 0.469 nan 8.250 nan 0.000 0.427 37 L N 3.950 125.055 121.223 -0.197 0.000 2.349 37 L HA 0.537 4.875 4.340 -0.004 0.000 0.278 37 L C -1.624 174.947 176.870 -0.499 0.000 0.996 37 L CA -0.682 53.945 54.840 -0.355 0.000 0.825 37 L CB 0.569 42.590 42.059 -0.065 0.000 1.243 37 L HN 0.507 nan 8.230 nan 0.000 0.412 38 F N 5.118 124.953 119.950 -0.191 0.000 2.480 38 F HA 0.559 5.083 4.527 -0.004 0.000 0.329 38 F C 0.008 175.755 175.800 -0.089 0.000 1.091 38 F CA -0.760 57.180 58.000 -0.099 0.000 0.972 38 F CB 1.859 40.811 39.000 -0.080 0.000 1.150 38 F HN 0.131 nan 8.300 nan 0.000 0.467 39 I N 2.185 122.837 120.570 0.137 0.000 2.433 39 I HA 0.490 4.658 4.170 -0.004 0.000 0.292 39 I C 0.658 176.818 176.117 0.073 0.000 1.001 39 I CA -0.312 61.037 61.300 0.082 0.000 1.119 39 I CB 0.794 38.839 38.000 0.075 0.000 1.289 39 I HN 0.808 nan 8.210 nan 0.000 0.438 40 G N 7.072 115.898 108.800 0.043 0.000 2.574 40 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.286 40 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.286 40 G C 0.332 175.247 174.900 0.024 0.000 1.212 40 G CA 0.307 45.422 45.100 0.025 0.000 0.979 40 G HN 0.554 nan 8.290 nan 0.000 0.557 41 D N 0.804 121.214 120.400 0.017 0.000 2.339 41 D HA 0.281 4.919 4.640 -0.004 0.000 0.217 41 D C 1.365 177.672 176.300 0.011 0.000 1.050 41 D CA 0.889 54.889 54.000 0.001 0.000 0.856 41 D CB 0.268 41.066 40.800 -0.004 0.000 0.922 41 D HN 0.450 nan 8.370 nan 0.000 0.518 42 S N 0.711 116.442 115.700 0.051 0.000 2.552 42 S HA -0.041 4.427 4.470 -0.004 0.000 0.289 42 S C 1.178 175.848 174.600 0.116 0.000 1.304 42 S CA -0.020 58.232 58.200 0.087 0.000 1.063 42 S CB 0.702 63.974 63.200 0.120 0.000 0.848 42 S HN -0.004 nan 8.310 nan 0.000 0.499 43 Q N 2.361 122.213 119.800 0.087 0.000 2.319 43 Q HA 0.205 4.543 4.340 -0.004 0.000 0.202 43 Q C -0.326 175.829 176.000 0.258 0.000 0.896 43 Q CA 0.415 56.257 55.803 0.066 0.000 0.942 43 Q CB 0.284 29.019 28.738 -0.005 0.000 1.083 43 Q HN 0.733 nan 8.270 nan 0.000 0.510 44 E N 2.627 122.977 120.200 0.250 0.000 2.156 44 E HA 0.269 4.617 4.350 -0.004 0.000 0.279 44 E C -2.359 174.289 176.600 0.081 0.000 0.965 44 E CA -2.144 54.362 56.400 0.177 0.000 0.789 44 E CB 1.139 30.880 29.700 0.069 0.000 1.098 44 E HN -0.030 nan 8.360 nan 0.000 0.397 45 P HA -0.026 nan 4.420 nan 0.000 0.268 45 P C -0.103 177.016 177.300 -0.302 0.000 1.205 45 P CA 0.113 62.788 63.100 -0.709 0.000 0.771 45 P CB 1.144 32.358 31.700 -0.811 0.000 0.858 46 A N 2.668 125.332 122.820 -0.260 0.000 2.014 46 A HA 0.334 4.652 4.320 -0.004 0.000 0.218 46 A C 1.040 178.562 177.584 -0.104 0.000 1.163 46 A CA 1.494 53.458 52.037 -0.121 0.000 0.652 46 A CB -0.449 18.514 19.000 -0.062 0.000 0.808 46 A HN 0.723 nan 8.150 nan 0.000 0.449 47 A N -1.900 120.848 122.820 -0.120 0.000 2.549 47 A HA 0.598 4.916 4.320 -0.004 0.000 0.297 47 A C -1.595 175.901 177.584 -0.148 0.000 1.061 47 A CA -0.358 51.614 52.037 -0.108 0.000 0.690 47 A CB 1.067 20.138 19.000 0.119 0.000 1.287 47 A HN 0.885 nan 8.150 nan 0.000 0.402 48 Y N 3.012 122.973 120.300 -0.566 0.000 2.358 48 Y HA 0.568 5.116 4.550 -0.004 0.000 0.324 48 Y C -1.523 173.874 175.900 -0.839 0.000 1.123 48 Y CA -1.187 56.605 58.100 -0.512 0.000 1.067 48 Y CB 1.019 39.271 38.460 -0.346 0.000 1.230 48 Y HN 0.795 nan 8.280 nan 0.000 0.429 49 H N 4.722 123.615 119.070 -0.294 0.000 2.747 49 H HA 0.537 5.090 4.556 -0.004 0.000 0.371 49 H C -0.999 174.148 175.328 -0.302 0.000 1.161 49 H CA -0.998 54.786 56.048 -0.439 0.000 1.167 49 H CB 2.577 32.039 29.762 -0.499 0.000 1.732 49 H HN 0.520 nan 8.280 nan 0.000 0.544 50 K N 3.113 123.379 120.400 -0.223 0.000 2.507 50 K HA 0.490 4.808 4.320 -0.004 0.000 0.253 50 K C -0.865 175.725 176.600 -0.017 0.000 0.969 50 K CA -0.319 55.867 56.287 -0.168 0.000 0.908 50 K CB 1.472 33.737 32.500 -0.392 0.000 1.127 50 K HN 0.290 nan 8.250 nan 0.000 0.437 51 L N 1.759 123.025 121.223 0.072 0.000 2.401 51 L HA 0.503 4.841 4.340 -0.004 0.000 0.266 51 L C 0.226 177.141 176.870 0.076 0.000 0.991 51 L CA -0.802 54.080 54.840 0.069 0.000 0.818 51 L CB 2.364 44.480 42.059 0.095 0.000 1.321 51 L HN 0.666 nan 8.230 nan 0.000 0.413 52 T N -3.352 111.235 114.554 0.056 0.000 2.841 52 T HA 0.290 4.638 4.350 -0.004 0.000 0.276 52 T C 0.933 175.667 174.700 0.056 0.000 1.003 52 T CA -0.333 61.795 62.100 0.047 0.000 0.995 52 T CB 1.514 70.399 68.868 0.030 0.000 1.260 52 T HN 0.494 nan 8.240 nan 0.000 0.581 53 T N 1.390 115.974 114.554 0.050 0.000 2.665 53 T HA -0.153 4.195 4.350 -0.004 0.000 0.268 53 T C 2.144 176.877 174.700 0.054 0.000 1.035 53 T CA 1.787 63.925 62.100 0.064 0.000 1.151 53 T CB -0.373 68.524 68.868 0.049 0.000 0.862 53 T HN 0.700 nan 8.240 nan 0.000 0.438 54 R N 1.650 122.171 120.500 0.035 0.000 2.189 54 R HA -0.048 4.290 4.340 -0.004 0.000 0.223 54 R C 1.190 177.504 176.300 0.023 0.000 1.092 54 R CA 1.262 57.377 56.100 0.025 0.000 0.989 54 R CB -0.680 29.630 30.300 0.017 0.000 0.876 54 R HN 0.353 nan 8.270 nan 0.000 0.457 55 D N 1.067 121.485 120.400 0.030 0.000 2.264 55 D HA 0.032 4.669 4.640 -0.004 0.000 0.208 55 D C 1.185 177.499 176.300 0.024 0.000 0.966 55 D CA 1.356 55.369 54.000 0.022 0.000 0.864 55 D CB -0.097 40.717 40.800 0.023 0.000 0.933 55 D HN 0.478 nan 8.370 nan 0.000 0.499 56 G N 1.445 110.271 108.800 0.043 0.000 2.645 56 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.246 56 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.246 56 G C -2.439 172.500 174.900 0.066 0.000 1.322 56 G CA -0.288 44.835 45.100 0.040 0.000 0.898 56 G HN 0.137 nan 8.290 nan 0.000 0.573 57 P HA 0.594 nan 4.420 nan 0.000 0.282 57 P C -0.678 176.634 177.300 0.019 0.000 1.259 57 P CA -0.399 62.748 63.100 0.079 0.000 0.826 57 P CB 1.326 33.038 31.700 0.020 0.000 1.064 58 R N 0.545 121.059 120.500 0.023 0.000 2.854 58 R HA 0.520 4.858 4.340 -0.004 0.000 0.271 58 R C -0.281 176.062 176.300 0.071 0.000 0.994 58 R CA -0.771 55.242 56.100 -0.145 0.000 0.945 58 R CB 1.870 31.713 30.300 -0.763 0.000 1.194 58 R HN 0.578 nan 8.270 nan 0.000 0.476 59 E N 0.295 120.524 120.200 0.048 0.000 2.238 59 E HA 0.689 5.037 4.350 -0.004 0.000 0.267 59 E C -1.382 175.350 176.600 0.220 0.000 0.887 59 E CA -0.682 55.819 56.400 0.170 0.000 0.769 59 E CB 2.359 32.114 29.700 0.091 0.000 1.187 59 E HN 0.655 nan 8.360 nan 0.000 0.416 60 A N 2.108 125.113 122.820 0.308 0.000 2.435 60 A HA 0.653 4.971 4.320 -0.004 0.000 0.304 60 A C -0.928 176.681 177.584 0.041 0.000 1.064 60 A CA -0.575 51.584 52.037 0.203 0.000 0.727 60 A CB 2.028 21.223 19.000 0.324 0.000 1.284 60 A HN 0.475 nan 8.150 nan 0.000 0.415 61 T N 2.333 116.852 114.554 -0.058 0.000 2.809 61 T HA 0.642 4.990 4.350 -0.004 0.000 0.284 61 T C -0.533 173.998 174.700 -0.281 0.000 0.992 61 T CA -0.043 61.955 62.100 -0.170 0.000 0.957 61 T CB 0.210 69.023 68.868 -0.091 0.000 0.942 61 T HN 0.490 nan 8.240 nan 0.000 0.439 62 L N 2.611 123.484 121.223 -0.582 0.000 2.341 62 L HA 0.667 5.005 4.340 -0.004 0.000 0.254 62 L C -0.324 176.183 176.870 -0.605 0.000 1.040 62 L CA -1.191 53.270 54.840 -0.632 0.000 0.837 62 L CB 2.090 43.660 42.059 -0.814 0.000 1.425 62 L HN 0.447 nan 8.230 nan 0.000 0.414 63 N N -0.533 118.018 118.700 -0.248 0.000 2.284 63 N HA 0.158 4.896 4.740 -0.004 0.000 0.300 63 N C 0.378 175.991 175.510 0.172 0.000 1.047 63 N CA -0.126 52.915 53.050 -0.015 0.000 0.821 63 N CB 2.188 40.662 38.487 -0.021 0.000 1.337 63 N HN 0.684 nan 8.380 nan 0.000 0.482 64 S N 1.928 117.772 115.700 0.239 0.000 2.555 64 S HA 0.096 4.564 4.470 -0.004 0.000 0.230 64 S C 1.382 176.010 174.600 0.046 0.000 0.978 64 S CA 0.713 58.999 58.200 0.143 0.000 0.934 64 S CB -0.614 62.530 63.200 -0.094 0.000 0.766 64 S HN 0.995 nan 8.310 nan 0.000 0.533 65 G N 3.688 112.511 108.800 0.039 0.000 2.629 65 G HA2 -0.512 3.446 3.960 -0.004 0.000 0.313 65 G HA3 -0.512 3.446 3.960 -0.004 0.000 0.313 65 G C 0.606 175.507 174.900 0.002 0.000 1.217 65 G CA 0.616 45.727 45.100 0.018 0.000 0.994 65 G HN 0.848 nan 8.290 nan 0.000 0.549 66 N N 2.596 121.296 118.700 0.001 0.000 2.550 66 N HA 0.319 5.057 4.740 -0.004 0.000 0.186 66 N C 1.747 177.246 175.510 -0.019 0.000 1.110 66 N CA 2.046 55.092 53.050 -0.006 0.000 0.912 66 N CB -0.138 38.348 38.487 -0.002 0.000 0.968 66 N HN 2.395 nan 8.380 nan 0.000 0.448 67 G N -1.156 107.623 108.800 -0.034 0.000 2.201 67 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.212 67 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.212 67 G C -0.445 174.411 174.900 -0.075 0.000 0.994 67 G CA -0.159 44.898 45.100 -0.071 0.000 0.644 67 G HN 0.315 nan 8.290 nan 0.000 0.508 68 K N 0.672 121.050 120.400 -0.038 0.000 2.211 68 K HA 0.732 5.050 4.320 -0.004 0.000 0.275 68 K C -0.086 176.502 176.600 -0.020 0.000 1.024 68 K CA -0.366 55.911 56.287 -0.018 0.000 0.887 68 K CB 1.557 34.056 32.500 -0.002 0.000 1.084 68 K HN 0.368 nan 8.250 nan 0.000 0.463 69 I N 3.652 124.218 120.570 -0.007 0.000 2.498 69 I HA 0.419 4.587 4.170 -0.004 0.000 0.290 69 I C 0.101 176.246 176.117 0.047 0.000 1.032 69 I CA -0.819 60.460 61.300 -0.035 0.000 1.073 69 I CB 1.847 39.750 38.000 -0.162 0.000 1.251 69 I HN 0.514 nan 8.210 nan 0.000 0.426 70 R N 4.372 124.852 120.500 -0.033 0.000 2.836 70 R HA 0.753 5.091 4.340 -0.004 0.000 0.269 70 R C -1.940 174.295 176.300 -0.109 0.000 1.010 70 R CA -0.754 55.378 56.100 0.054 0.000 0.930 70 R CB 1.817 32.167 30.300 0.083 0.000 1.218 70 R HN 0.259 nan 8.270 nan 0.000 0.473 71 F N -0.176 119.938 119.950 0.273 0.000 2.561 71 F HA 0.438 4.963 4.527 -0.004 0.000 0.321 71 F C -0.309 175.655 175.800 0.273 0.000 1.065 71 F CA -0.754 57.423 58.000 0.296 0.000 0.934 71 F CB 2.774 41.914 39.000 0.234 0.000 1.215 71 F HN 0.471 nan 8.300 nan 0.000 0.471 72 E N 1.672 122.172 120.200 0.499 0.000 2.220 72 E HA 0.463 4.811 4.350 -0.004 0.000 0.256 72 E C -1.535 175.250 176.600 0.308 0.000 0.881 72 E CA -0.568 56.037 56.400 0.341 0.000 0.766 72 E CB 2.367 32.267 29.700 0.334 0.000 1.187 72 E HN 0.229 nan 8.360 nan 0.000 0.419 73 V N 2.819 122.878 119.914 0.241 0.000 2.370 73 V HA 0.402 4.520 4.120 -0.004 0.000 0.283 73 V C -0.063 176.115 176.094 0.139 0.000 1.023 73 V CA -0.496 61.924 62.300 0.200 0.000 0.857 73 V CB 1.207 33.118 31.823 0.147 0.000 0.985 73 V HN 0.701 nan 8.190 nan 0.000 0.443 74 S N 4.132 119.919 115.700 0.146 0.000 2.548 74 S HA 0.891 5.359 4.470 -0.004 0.000 0.286 74 S C -1.142 173.470 174.600 0.019 0.000 1.098 74 S CA -0.740 57.502 58.200 0.071 0.000 0.930 74 S CB 2.205 65.439 63.200 0.057 0.000 1.070 74 S HN 0.401 nan 8.310 nan 0.000 0.480 75 V N 2.731 122.627 119.914 -0.030 0.000 2.623 75 V HA 0.494 4.612 4.120 -0.004 0.000 0.304 75 V C -0.577 175.473 176.094 -0.073 0.000 1.054 75 V CA -0.945 61.314 62.300 -0.068 0.000 0.882 75 V CB 1.292 33.104 31.823 -0.019 0.000 1.002 75 V HN 1.050 nan 8.190 nan 0.000 0.424 76 N N 3.470 122.091 118.700 -0.133 0.000 2.727 76 N HA -0.206 4.532 4.740 -0.004 0.000 0.249 76 N C 1.170 176.644 175.510 -0.060 0.000 1.048 76 N CA 1.568 54.571 53.050 -0.079 0.000 0.714 76 N CB -0.981 37.502 38.487 -0.005 0.000 0.959 76 N HN 1.691 nan 8.380 nan 0.000 0.544 77 G N -0.904 107.840 108.800 -0.093 0.000 2.168 77 G HA2 -0.374 3.584 3.960 -0.004 0.000 0.257 77 G HA3 -0.374 3.584 3.960 -0.004 0.000 0.257 77 G C -0.002 174.888 174.900 -0.017 0.000 0.997 77 G CA 1.078 46.153 45.100 -0.042 0.000 0.708 77 G HN 0.736 nan 8.290 nan 0.000 0.520 78 K N 0.883 121.274 120.400 -0.014 0.000 2.292 78 K HA 0.601 4.919 4.320 -0.004 0.000 0.257 78 K C -2.416 174.190 176.600 0.009 0.000 0.940 78 K CA -2.414 53.874 56.287 0.001 0.000 0.811 78 K CB 2.307 34.810 32.500 0.005 0.000 1.120 78 K HN -0.027 nan 8.250 nan 0.000 0.428 79 P HA 0.036 nan 4.420 nan 0.000 0.271 79 P C -0.854 176.460 177.300 0.023 0.000 1.220 79 P CA -0.164 62.953 63.100 0.030 0.000 0.768 79 P CB 1.202 32.920 31.700 0.030 0.000 0.848 80 S N 1.387 117.103 115.700 0.026 0.000 2.592 80 S HA 0.422 4.890 4.470 -0.004 0.000 0.271 80 S C 0.555 175.159 174.600 0.006 0.000 1.326 80 S CA -0.452 57.747 58.200 -0.002 0.000 1.024 80 S CB 0.494 63.687 63.200 -0.012 0.000 0.921 80 S HN 0.627 nan 8.310 nan 0.000 0.527 81 A N 2.424 125.230 122.820 -0.023 0.000 2.462 81 A HA 0.521 4.839 4.320 -0.004 0.000 0.243 81 A C 0.680 178.311 177.584 0.079 0.000 1.076 81 A CA -0.298 51.767 52.037 0.048 0.000 0.773 81 A CB -0.188 18.872 19.000 0.101 0.000 1.010 81 A HN 0.831 nan 8.150 nan 0.000 0.493 82 T N -0.701 113.934 114.554 0.136 0.000 2.916 82 T HA 0.755 5.103 4.350 -0.004 0.000 0.292 82 T C -0.989 173.798 174.700 0.144 0.000 1.064 82 T CA -0.686 61.492 62.100 0.130 0.000 1.011 82 T CB 2.086 71.001 68.868 0.080 0.000 1.152 82 T HN 0.616 nan 8.240 nan 0.000 0.510 83 D N -0.996 119.468 120.400 0.106 0.000 2.615 83 D HA 0.729 5.367 4.640 -0.004 0.000 0.267 83 D C -1.524 174.788 176.300 0.021 0.000 1.236 83 D CA -0.307 53.719 54.000 0.043 0.000 0.839 83 D CB 2.270 43.081 40.800 0.019 0.000 1.380 83 D HN 1.096 nan 8.370 nan 0.000 0.433 84 A N 0.614 123.432 122.820 -0.004 0.000 2.608 84 A HA 0.835 5.153 4.320 -0.004 0.000 0.292 84 A C -1.360 176.238 177.584 0.022 0.000 1.066 84 A CA -0.675 51.374 52.037 0.019 0.000 0.676 84 A CB 1.606 20.560 19.000 -0.077 0.000 1.277 84 A HN 0.663 nan 8.150 nan 0.000 0.413 85 R N 0.217 120.794 120.500 0.128 0.000 2.734 85 R HA 0.797 5.135 4.340 -0.004 0.000 0.271 85 R C -1.878 174.595 176.300 0.289 0.000 1.021 85 R CA -0.895 55.282 56.100 0.129 0.000 0.893 85 R CB 0.880 31.229 30.300 0.081 0.000 1.244 85 R HN 0.499 nan 8.270 nan 0.000 0.464 86 L N 0.854 122.222 121.223 0.241 0.000 2.357 86 L HA 0.719 5.057 4.340 -0.004 0.000 0.273 86 L C -0.041 176.919 176.870 0.150 0.000 1.080 86 L CA -0.708 54.289 54.840 0.261 0.000 0.803 86 L CB 1.905 44.108 42.059 0.240 0.000 1.174 86 L HN 0.968 nan 8.230 nan 0.000 0.443 87 A N 3.218 126.121 122.820 0.138 0.000 3.410 87 A HA 0.479 4.797 4.320 -0.004 0.000 0.276 87 A C -2.551 175.098 177.584 0.108 0.000 0.995 87 A CA -0.945 51.144 52.037 0.086 0.000 0.934 87 A CB -0.210 18.816 19.000 0.045 0.000 1.191 87 A HN 0.372 nan 8.150 nan 0.000 0.511 88 P HA 0.428 nan 4.420 nan 0.000 0.274 88 P C -0.426 176.910 177.300 0.061 0.000 1.237 88 P CA -0.046 63.091 63.100 0.061 0.000 0.793 88 P CB 1.210 32.895 31.700 -0.023 0.000 0.977 89 I N 2.400 123.032 120.570 0.104 0.000 2.339 89 I HA 0.246 4.414 4.170 -0.004 0.000 0.290 89 I C 0.422 176.501 176.117 -0.064 0.000 0.994 89 I CA -0.410 60.920 61.300 0.050 0.000 1.191 89 I CB 0.773 38.866 38.000 0.154 0.000 1.343 89 I HN 0.165 nan 8.210 nan 0.000 0.458 90 N N 5.234 123.828 118.700 -0.176 0.000 2.443 90 N HA 0.542 5.280 4.740 -0.004 0.000 0.269 90 N C -0.285 174.918 175.510 -0.512 0.000 0.985 90 N CA -0.170 52.674 53.050 -0.344 0.000 0.921 90 N CB 2.567 40.932 38.487 -0.202 0.000 1.195 90 N HN 0.802 nan 8.380 nan 0.000 0.492 91 G N 1.018 109.159 108.800 -1.099 0.000 3.176 91 G HA2 0.553 4.511 3.960 -0.004 0.000 0.272 91 G HA3 0.553 4.511 3.960 -0.004 0.000 0.272 91 G C -1.114 173.357 174.900 -0.714 0.000 1.349 91 G CA -0.422 44.106 45.100 -0.953 0.000 0.953 91 G HN 0.290 nan 8.290 nan 0.000 0.559 92 K N 0.329 120.630 120.400 -0.164 0.000 2.443 92 K HA 0.378 4.695 4.320 -0.004 0.000 0.252 92 K C -0.618 176.163 176.600 0.302 0.000 0.933 92 K CA -0.649 55.682 56.287 0.073 0.000 0.792 92 K CB 2.872 35.387 32.500 0.024 0.000 1.185 92 K HN 0.326 nan 8.250 nan 0.000 0.425 93 K N 0.177 120.750 120.400 0.289 0.000 2.132 93 K HA 0.021 4.339 4.320 -0.004 0.000 0.240 93 K C 1.357 178.021 176.600 0.108 0.000 1.036 93 K CA 0.074 56.478 56.287 0.194 0.000 0.888 93 K CB 0.509 33.095 32.500 0.143 0.000 1.071 93 K HN 0.690 nan 8.250 nan 0.000 0.502 94 S N 0.270 116.010 115.700 0.066 0.000 2.419 94 S HA -0.174 4.294 4.470 -0.004 0.000 0.233 94 S C 1.235 175.857 174.600 0.038 0.000 1.016 94 S CA 1.623 59.850 58.200 0.044 0.000 0.974 94 S CB -0.389 62.827 63.200 0.026 0.000 0.786 94 S HN 0.774 nan 8.310 nan 0.000 0.492 95 D N 0.411 120.834 120.400 0.040 0.000 2.340 95 D HA 0.233 4.871 4.640 -0.004 0.000 0.220 95 D C 1.441 177.761 176.300 0.034 0.000 1.039 95 D CA 0.656 54.675 54.000 0.032 0.000 0.866 95 D CB -0.605 40.212 40.800 0.029 0.000 0.913 95 D HN 0.609 nan 8.370 nan 0.000 0.523 96 G N 0.096 108.921 108.800 0.043 0.000 2.199 96 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.254 96 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.254 96 G C 0.418 175.339 174.900 0.035 0.000 0.982 96 G CA 0.443 45.565 45.100 0.035 0.000 0.632 96 G HN 0.829 nan 8.290 nan 0.000 0.529 97 S N 1.118 116.848 115.700 0.049 0.000 2.617 97 S HA 0.751 5.219 4.470 -0.004 0.000 0.269 97 S C -1.977 172.662 174.600 0.065 0.000 1.292 97 S CA -0.924 57.304 58.200 0.047 0.000 1.010 97 S CB 2.508 65.738 63.200 0.049 0.000 0.944 97 S HN 0.344 nan 8.310 nan 0.000 0.536 98 P HA 0.487 nan 4.420 nan 0.000 0.279 98 P C -1.016 176.334 177.300 0.084 0.000 1.252 98 P CA -0.548 62.546 63.100 -0.009 0.000 0.811 98 P CB 0.395 32.067 31.700 -0.047 0.000 1.035 99 F N -2.071 117.880 119.950 0.001 0.000 2.613 99 F HA 0.812 5.339 4.527 -0.001 0.000 0.314 99 F C -1.172 174.623 175.800 -0.008 0.000 1.075 99 F CA -0.871 57.128 58.000 -0.002 0.000 0.945 99 F CB 1.270 40.269 39.000 -0.001 0.000 1.310 99 F HN 0.083 nan 8.300 nan 0.000 0.467 100 T N 2.102 116.764 114.554 0.181 0.000 2.881 100 T HA 0.626 4.974 4.350 -0.004 0.000 0.290 100 T C -1.369 173.413 174.700 0.136 0.000 1.000 100 T CA -0.638 61.500 62.100 0.063 0.000 0.978 100 T CB 1.776 70.634 68.868 -0.018 0.000 0.997 100 T HN 0.612 nan 8.240 nan 0.000 0.443 101 V N 4.223 124.206 119.914 0.116 0.000 2.409 101 V HA 0.471 4.589 4.120 -0.004 0.000 0.291 101 V C -0.240 175.700 176.094 -0.256 0.000 1.020 101 V CA -1.074 61.200 62.300 -0.044 0.000 0.848 101 V CB 1.669 33.561 31.823 0.114 0.000 0.990 101 V HN 0.769 nan 8.190 nan 0.000 0.430 102 N N 3.490 121.751 118.700 -0.732 0.000 2.473 102 N HA 0.659 5.396 4.740 -0.004 0.000 0.291 102 N C -1.168 173.526 175.510 -1.361 0.000 1.083 102 N CA -0.086 52.314 53.050 -1.083 0.000 0.951 102 N CB 1.962 39.261 38.487 -1.980 0.000 1.164 102 N HN 0.471 nan 8.380 nan 0.000 0.480 103 F N -0.593 118.988 119.950 -0.615 0.000 2.576 103 F HA 0.571 5.096 4.527 -0.004 0.000 0.313 103 F C 0.792 176.508 175.800 -0.140 0.000 1.078 103 F CA -0.826 56.983 58.000 -0.318 0.000 0.921 103 F CB 2.286 41.207 39.000 -0.133 0.000 1.232 103 F HN 0.347 nan 8.300 nan 0.000 0.459 104 G N 1.931 110.830 108.800 0.166 0.000 2.519 104 G HA2 0.807 4.765 3.960 -0.004 0.000 0.307 104 G HA3 0.807 4.765 3.960 -0.004 0.000 0.307 104 G C -1.642 173.337 174.900 0.131 0.000 1.266 104 G CA -0.717 44.468 45.100 0.142 0.000 0.970 104 G HN 0.558 nan 8.290 nan 0.000 0.481 105 I N 0.799 121.524 120.570 0.260 0.000 2.569 105 I HA 0.377 4.545 4.170 -0.004 0.000 0.290 105 I C -0.811 175.405 176.117 0.166 0.000 1.088 105 I CA -1.010 60.378 61.300 0.146 0.000 1.047 105 I CB 2.556 40.626 38.000 0.117 0.000 1.237 105 I HN 0.127 nan 8.210 nan 0.000 0.421 106 V N 6.236 126.141 119.914 -0.016 0.000 2.540 106 V HA 0.623 4.741 4.120 -0.004 0.000 0.302 106 V C -0.131 175.890 176.094 -0.122 0.000 1.035 106 V CA -0.653 61.592 62.300 -0.092 0.000 0.873 106 V CB 2.151 33.751 31.823 -0.372 0.000 0.992 106 V HN 0.547 nan 8.190 nan 0.000 0.428 107 V N 1.668 121.554 119.914 -0.047 0.000 3.126 107 V HA 1.087 5.205 4.120 -0.004 0.000 0.314 107 V C -0.333 175.773 176.094 0.020 0.000 1.138 107 V CA -0.564 61.719 62.300 -0.028 0.000 1.034 107 V CB 2.131 33.978 31.823 0.041 0.000 1.075 107 V HN 1.085 nan 8.190 nan 0.000 0.442 108 S N 0.101 115.799 115.700 -0.003 0.000 2.588 108 S HA 0.762 5.230 4.470 -0.004 0.000 0.269 108 S C -1.282 173.174 174.600 -0.240 0.000 1.157 108 S CA -0.591 57.574 58.200 -0.057 0.000 0.824 108 S CB 1.959 65.131 63.200 -0.048 0.000 1.126 108 S HN 1.406 nan 8.310 nan 0.000 0.464 109 E N 0.596 120.525 120.200 -0.452 0.000 2.218 109 E HA 0.458 4.806 4.350 -0.004 0.000 0.263 109 E C -0.452 175.983 176.600 -0.274 0.000 0.879 109 E CA -0.578 55.477 56.400 -0.575 0.000 0.762 109 E CB 1.397 30.291 29.700 -1.344 0.000 1.166 109 E HN 0.672 nan 8.360 nan 0.000 0.415 110 D N 3.323 123.638 120.400 -0.142 0.000 2.349 110 D HA 0.164 4.802 4.640 -0.004 0.000 0.224 110 D C 1.179 177.519 176.300 0.066 0.000 1.029 110 D CA 0.628 54.610 54.000 -0.030 0.000 0.879 110 D CB 0.283 41.071 40.800 -0.020 0.000 0.906 110 D HN 0.673 nan 8.370 nan 0.000 0.528 111 G N -0.273 108.540 108.800 0.022 0.000 2.201 111 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.212 111 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.212 111 G C 0.820 175.748 174.900 0.046 0.000 0.994 111 G CA 0.183 45.297 45.100 0.023 0.000 0.644 111 G HN 0.427 nan 8.290 nan 0.000 0.508 112 H N 1.313 120.356 119.070 -0.045 0.000 2.470 112 H HA 0.294 4.848 4.556 -0.004 0.000 0.289 112 H C 1.533 176.853 175.328 -0.014 0.000 1.033 112 H CA 1.808 57.842 56.048 -0.024 0.000 1.331 112 H CB 0.302 30.052 29.762 -0.020 0.000 1.414 112 H HN 0.765 nan 8.280 nan 0.000 0.545 113 D N -2.241 118.216 120.400 0.095 0.000 3.703 113 D HA 0.155 4.793 4.640 -0.004 0.000 0.315 113 D C -0.181 176.154 176.300 0.057 0.000 1.464 113 D CA -0.090 53.948 54.000 0.064 0.000 0.982 113 D CB 0.127 40.966 40.800 0.066 0.000 1.391 113 D HN -0.040 nan 8.370 nan 0.000 0.625 114 S N -1.232 114.524 115.700 0.092 0.000 2.901 114 S HA 0.244 4.712 4.470 -0.004 0.000 0.248 114 S C -0.193 174.565 174.600 0.263 0.000 1.021 114 S CA -0.221 58.094 58.200 0.191 0.000 1.090 114 S CB -0.335 62.994 63.200 0.214 0.000 1.039 114 S HN 0.455 nan 8.310 nan 0.000 0.514 115 D N 0.564 121.056 120.400 0.153 0.000 2.323 115 D HA -0.077 4.560 4.640 -0.004 0.000 0.209 115 D C 0.326 176.760 176.300 0.224 0.000 0.973 115 D CA 0.044 54.135 54.000 0.150 0.000 0.874 115 D CB -0.835 40.012 40.800 0.079 0.000 0.930 115 D HN 0.367 nan 8.370 nan 0.000 0.521 116 Y N 0.440 120.745 120.300 0.008 0.000 3.978 116 Y HA -0.281 4.268 4.550 -0.002 0.000 0.219 116 Y C 0.587 176.476 175.900 -0.019 0.000 1.153 116 Y CA 0.805 58.903 58.100 -0.003 0.000 1.718 116 Y CB -2.450 36.008 38.460 -0.003 0.000 1.541 116 Y HN 0.393 nan 8.280 nan 0.000 0.640 117 N N -1.999 116.722 118.700 0.035 0.000 2.200 117 N HA 0.070 4.808 4.740 -0.004 0.000 0.224 117 N C 0.639 176.116 175.510 -0.055 0.000 1.179 117 N CA 0.536 53.587 53.050 0.002 0.000 0.877 117 N CB 0.245 38.756 38.487 0.040 0.000 1.072 117 N HN 0.227 nan 8.380 nan 0.000 0.519 118 D N 0.557 120.913 120.400 -0.074 0.000 2.103 118 D HA 0.053 4.691 4.640 -0.004 0.000 0.199 118 D C 0.586 176.841 176.300 -0.074 0.000 0.978 118 D CA 1.258 55.216 54.000 -0.070 0.000 0.829 118 D CB -0.072 40.678 40.800 -0.084 0.000 0.981 118 D HN 0.410 nan 8.370 nan 0.000 0.464 119 G N 0.250 108.995 108.800 -0.091 0.000 2.626 119 G HA2 0.597 4.555 3.960 -0.004 0.000 0.304 119 G HA3 0.597 4.555 3.960 -0.004 0.000 0.304 119 G C -0.818 173.971 174.900 -0.185 0.000 1.385 119 G CA -0.417 44.631 45.100 -0.086 0.000 0.957 119 G HN -0.011 nan 8.290 nan 0.000 0.504 120 I N 1.795 122.148 120.570 -0.361 0.000 2.545 120 I HA 0.484 4.652 4.170 -0.004 0.000 0.292 120 I C -0.639 175.197 176.117 -0.467 0.000 1.040 120 I CA -1.162 59.827 61.300 -0.520 0.000 1.068 120 I CB 2.668 40.087 38.000 -0.967 0.000 1.251 120 I HN 0.118 nan 8.210 nan 0.000 0.424 121 V N 6.221 125.905 119.914 -0.383 0.000 2.656 121 V HA 0.475 4.593 4.120 -0.004 0.000 0.307 121 V C -0.441 175.534 176.094 -0.199 0.000 1.051 121 V CA -0.733 61.339 62.300 -0.380 0.000 0.893 121 V CB 2.365 33.810 31.823 -0.630 0.000 0.999 121 V HN 0.382 nan 8.190 nan 0.000 0.426 122 V N 5.764 125.651 119.914 -0.045 0.000 2.409 122 V HA 0.494 4.612 4.120 -0.004 0.000 0.291 122 V C -0.222 175.929 176.094 0.095 0.000 1.020 122 V CA -0.458 61.894 62.300 0.087 0.000 0.848 122 V CB 1.639 33.596 31.823 0.223 0.000 0.990 122 V HN 0.636 nan 8.190 nan 0.000 0.430 123 L N 4.540 125.821 121.223 0.097 0.000 2.325 123 L HA 0.682 5.020 4.340 -0.004 0.000 0.279 123 L C -0.135 176.863 176.870 0.213 0.000 1.054 123 L CA -0.275 54.671 54.840 0.176 0.000 0.804 123 L CB 1.438 43.508 42.059 0.018 0.000 1.200 123 L HN 0.559 nan 8.230 nan 0.000 0.436 124 Q N 3.198 123.151 119.800 0.255 0.000 2.309 124 Q HA 0.404 4.742 4.340 -0.004 0.000 0.273 124 Q C -2.088 174.032 176.000 0.200 0.000 1.040 124 Q CA -0.566 55.169 55.803 -0.113 0.000 0.834 124 Q CB 2.928 31.521 28.738 -0.241 0.000 1.345 124 Q HN 0.684 nan 8.270 nan 0.000 0.414 125 W N 2.581 123.719 121.300 -0.271 0.000 3.066 125 W HA 0.741 5.399 4.660 -0.004 0.000 0.330 125 W C -2.959 173.474 176.519 -0.143 0.000 1.253 125 W CA -1.721 55.555 57.345 -0.115 0.000 1.187 125 W CB 0.322 29.773 29.460 -0.015 0.000 1.434 125 W HN 0.331 nan 8.180 nan 0.000 0.572 126 P HA 0.319 nan 4.420 nan 0.000 0.274 126 P C -0.251 177.106 177.300 0.096 0.000 1.246 126 P CA -0.043 63.164 63.100 0.178 0.000 0.795 126 P CB 1.803 33.579 31.700 0.126 0.000 1.006 127 I N -3.325 117.309 120.570 0.106 0.000 3.573 127 I HA 0.872 5.040 4.170 -0.004 0.000 0.285 127 I C 0.473 176.612 176.117 0.037 0.000 1.203 127 I CA -0.810 60.527 61.300 0.062 0.000 1.033 127 I CB 0.925 38.966 38.000 0.068 0.000 1.348 127 I HN 0.674 nan 8.210 nan 0.000 0.525 128 G N 0.000 108.814 108.800 0.023 0.000 5.446 128 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 128 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 128 G CA 0.000 45.108 45.100 0.014 0.000 0.502 128 G HN 0.000 nan 8.290 nan 0.000 0.925